1-N,3-N-dihydroxy-4-[2-(5-oxopyrrolidin-3-ylidene)hydrazinyl]benzene-1,3-diamine oxide

C10H13N5O5 — CID 163130245

IUPAC1-N,3-N-dihydroxy-4-[2-(5-oxopyrrolidin-3-ylidene)hydrazinyl]benzene-1,3-diamine oxide
SMILESO=C1CC(=NNc2ccc([NH+]([O-])O)cc2[NH+]([O-])O)CN1
InChIInChI=1S/C10H13N5O5/c16-10-3-6(5-11-10)12-13-8-2-1-7(14(17)18)4-9(8)15(19)20/h1-2,4,13-15,17,19H,3,5H2,(H,11,16)
InChIKeyFWIKXSHFYAYMKH-UHFFFAOYSA-N
MW283.24 g/mol
LogP-2.22
Rot. Bonds4

About 1-N,3-N-dihydroxy-4-[2-(5-oxopyrrolidin-3-ylidene)hydrazinyl]benzene-1,3-diamine oxide

1-N,3-N-dihydroxy-4-[2-(5-oxopyrrolidin-3-ylidene)hydrazinyl]benzene-1,3-diamine oxide (PubChem CID 163130245) has the molecular formula C10H13N5O5 and a molecular weight of 283.24 g/mol. Its IUPAC name is 1-N,3-N-dihydroxy-4-[2-(5-oxopyrrolidin-3-ylidene)hydrazinyl]benzene-1,3-diamine oxide.

Molecular Properties

Compound Name1-N,3-N-dihydroxy-4-[2-(5-oxopyrrolidin-3-ylidene)hydrazinyl]benzene-1,3-diamine oxide
PubChem CID163130245
Molecular FormulaC10H13N5O5
Molecular Weight283.24 g/mol
Exact Mass283.09
IUPAC Name1-N,3-N-dihydroxy-4-[2-(5-oxopyrrolidin-3-ylidene)hydrazinyl]benzene-1,3-diamine oxide
SMILESO=C1CC(=NNc2ccc([NH+]([O-])O)cc2[NH+]([O-])O)CN1
InChIInChI=1S/C10H13N5O5/c16-10-3-6(5-11-10)12-13-8-2-1-7(14(17)18)4-9(8)15(19)20/h1-2,4,13-15,17,19H,3,5H2,(H,11,16)
InChIKeyFWIKXSHFYAYMKH-UHFFFAOYSA-N
XLogP-2.22
TPSA148.95 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.24
LogP ≤ 5-2.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dihydroxy-4-[2-(5-oxopyrrolidin-3-ylidene)hydrazinyl]benzene-1,3-diamine oxide?
The IUPAC name of 1-N,3-N-dihydroxy-4-[2-(5-oxopyrrolidin-3-ylidene)hydrazinyl]benzene-1,3-diamine oxide (CID 163130245) is 1-N,3-N-dihydroxy-4-[2-(5-oxopyrrolidin-3-ylidene)hydrazinyl]benzene-1,3-diamine oxide.
What is the SMILES notation for 1-N,3-N-dihydroxy-4-[2-(5-oxopyrrolidin-3-ylidene)hydrazinyl]benzene-1,3-diamine oxide?
The canonical SMILES for 1-N,3-N-dihydroxy-4-[2-(5-oxopyrrolidin-3-ylidene)hydrazinyl]benzene-1,3-diamine oxide is O=C1CC(=NNc2ccc([NH+]([O-])O)cc2[NH+]([O-])O)CN1.
What is the InChIKey of 1-N,3-N-dihydroxy-4-[2-(5-oxopyrrolidin-3-ylidene)hydrazinyl]benzene-1,3-diamine oxide?
The InChIKey is FWIKXSHFYAYMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O5/c16-10-3-6(5-11-10)12-13-8-2-1-7(14(17)18)4-9(8)15(19)20/h1-2,4,13-15,17,19H,3,5H2,(H,11,16).
What are the key properties of 1-N,3-N-dihydroxy-4-[2-(5-oxopyrrolidin-3-ylidene)hydrazinyl]benzene-1,3-diamine oxide?
1-N,3-N-dihydroxy-4-[2-(5-oxopyrrolidin-3-ylidene)hydrazinyl]benzene-1,3-diamine oxide has a molecular weight of 283.24 g/mol, XLogP of -2.22, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dihydroxy-4-[2-(5-oxopyrrolidin-3-ylidene)hydrazinyl]benzene-1,3-diamine oxide is sourced from PubChem (CID 163130245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).